N-[(3R,7S,8aS)-3-(2-methylpropyl)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]naphthalene-1-carboxamide

• ChemBase ID: 669070
• Molecular Formular: C22H25N3O3
• Molecular Mass: 379.4522
• Monoisotopic Mass: 379.18959168
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1c3c(ccc1)cccc3)C2)CC(C)C
• Canonical SMILES: CC(C[C@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)c1cccc2c1cccc2)C
• InChI: InChI=1S/C22H25N3O3/c1-13(2)10-18-22(28)25-12-15(11-19(25)21(27)24-18)23-20(26)17-9-5-7-14-6-3-4-8-16(14)17/h3-9,13,15,18-19H,10-12H2,1-2H3,(H,23,26)(H,24,27)/t15-,18+,19-/m0/s1
• InChIKey: JXPGMJUHHBEXPF-IPELMVKDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,7S,8aS)-3-(2-methylpropyl)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]naphthalene-1-carboxamide
• IUPAC Traditional name: N-[(3R,7S,8aS)-3-(2-methylpropyl)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]naphthalene-1-carboxamide
• Synonyms: N-[(3R,7S,8aS)-3-isobutyl-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-1-naphthamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.188612
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8616552
• LogD (pH = 7.4): 1.8615935
• Log P: 1.8616561
• Molar Refractivity: 105.4974 cm^3
• Polarizability: 41.880157 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.02
• LOG S: -2.64
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 3